Pyriproxyfen_CONF458_octanol

Title:	Pyriproxyfen_CONF458_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349150
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF458_octanol
O	2.069642	1.089993	0.079554
O	3.986102	-0.877072	0.577463
O	-3.229775	2.564296	0.172109
N	3.247834	-2.691381	-0.628377
C	4.024383	-0.078993	-0.609685
C	2.630800	0.371353	-1.001560
C	4.972691	1.068418	-0.325526
C	0.763868	1.422999	0.026340
C	-0.051669	1.226392	-1.085503
C	0.222446	2.002708	1.172817
C	-1.923924	2.146268	0.109547
C	3.561782	-2.144871	0.526226
C	-1.390745	1.591136	-1.041330
C	-1.114662	2.354768	1.217152
C	-4.239069	1.698332	-0.130213
C	3.489984	-2.829919	1.745085
C	-5.432236	2.267232	-0.561072
C	-4.130783	0.319705	0.014970
C	3.069085	-4.140800	1.719906
C	2.842319	-3.961396	-0.635023
C	2.733508	-4.732228	0.502690
C	-6.517902	1.453756	-0.845938
C	-5.225218	-0.481694	-0.282178
C	-6.421086	0.074764	-0.713080
H	4.411553	-0.666758	-1.446596
H	2.707021	0.998676	-1.897740
H	2.011363	-0.494044	-1.255414
H	5.982136	0.698170	-0.145025
H	5.015750	1.732967	-1.188829
H	4.666577	1.658527	0.538755
H	0.332766	0.799102	-2.001353
H	0.852295	2.165774	2.038497
H	-2.008197	1.437333	-1.917776
H	-1.527361	2.796091	2.115670
H	3.757589	-2.338357	2.670938
H	-5.506994	3.342261	-0.668806
H	-3.211764	-0.136480	0.359915
H	2.999834	-4.703175	2.642141
H	2.590612	-4.375190	-1.605030
H	2.398072	-5.758059	0.444280
H	-7.443276	1.904670	-1.180810
H	-5.136341	-1.554577	-0.167871
H	-7.268360	-0.558153	-0.941420

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.414266
O1	C8	1.348618
O2	C5	1.430984
O2	C12	1.337904
O3	C11	1.372555
O3	C15	1.363806
N4	C12	1.315426
N4	C20	1.333201
C5	C7	1.515449
C5	H25	1.093521
C5	C6	1.516064
C6	H26	1.096578
C6	H27	1.094101
C7	H28	1.090249
C7	H30	1.090374
C7	H29	1.090308
C8	C9	1.392821
C8	C10	1.394134
C9	H31	1.081272
C9	C13	1.388565
C10	H32	1.082914
C10	C14	1.383391
C11	C14	1.387504
C11	C13	1.384547
C12	C16	1.400022
C13	H33	1.083079
C14	H34	1.082784
C15	C17	1.390300
C15	C18	1.390473
C16	H35	1.081873
C16	C19	1.377025
C17	C22	1.386204
C17	H36	1.082997
C18	C23	1.388642
C18	H37	1.082445
C19	H38	1.082395
C19	C21	1.394279
C20	C21	1.378555
C20	H39	1.084203
C21	H40	1.080860
C22	H41	1.082488
C22	C24	1.388756
C23	H42	1.082609
C23	C24	1.387596
C24	H43	1.081941

Solvation input


CPCM Dielectric	-0.02377994Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07795543	Eh
Nuclear Repulsion	1867.15775212	Eh
Electronic Energy	-2921.23570755	Eh
One Electron Energy	-5141.48815767	Eh
Two Electron Energy	2220.25245012	Eh
Potential Energy	-2103.56617585	Eh
Kinetic Energy	1049.48822042	Eh
Virial Ratio	2.00437331
Dispersion correction	-0.017604065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.41057	-5.04889	0.36169
y	-2.79127	1.66290	-1.12837
z	-3.28958	2.80755	-0.48203
μ [Debye]			3.25151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07795543	Eh
Final Single Point Energy	-1054.0955595
CPCM Dielectric	-0.02377994	Eh
Nuclear Repulsion	1867.15775212	Eh
Dispersion correction	-0.017604065	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License